GENERAL INFO

Title: /PFHxS/PathwayACD/TS2 PathwayACD_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471968
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C6F13O3S
Calculation type: Geometry optimization TS
Method: DFT ( B3LYP Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.562243
C1 F10 1.335669
C1 F9 1.337401
C1 F8 1.345496
C2 F12 1.348895
C2 F11 1.350560
C2 C3 1.566832
C3 F14 1.365049
C3 C4 1.567523
C3 F13 1.350151
C4 C5 1.419606
C4 F15 1.506240
C4 F16 1.352878
C5 F18 1.393471
C5 C6 1.456142
C6 F19 1.364483
C6 F20 1.349309
C6 F17 1.399564
S7 O23 1.428461
S7 O22 1.427613
S7 O21 1.431957

Total SCF energy

Value Units
Total Energy -2150.49627076786101 Eh
Nuclear Repulsion 2724.98134409865997 Eh
Electronic Energy -4875.47760419514452 Eh
One Electron Energy -8440.33419862294068 Eh
Two Electron Energy 3564.85659442779615 Eh
Potential Energy -4294.50314511070974 Eh
Kinetic Energy 2144.00687434284873 Eh
Virial Ratio 2.00302676101587

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 2.529855683 -4.248175684 -1.718320002
y 10.764856956 -11.604672149 -0.839815192
z 3.692545000 -4.717618131 -1.025073131
μ [Debye] 5.515577561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2150.49627077 Eh
Dispersion correction -0.04128136 Eh
Final Single Point Energy -2150.53813629 Eh
Nuclear Repulsion 2724.9813441 Eh
Zero point vibrational energy 0.08285524 Eh
Total enthalpy -2150.43182142 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03660594 Eh
Rotational entropy 0.01658772 Eh
Translational entropy 0.02083141 Eh
Final entropy 0.07402507 Eh
Final Gibbs free energy -2150.50584649 Eh

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